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CAS 16601-99-3 3,6-Dichloro-2-methylphenol molecular structure lightbox
CAS RN: 16601-99-3

3,6-Dichloro-2-methylphenol

  • Product code: SSC-072487
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 16601-99-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

16601-99-3 / 3,6-dichloro-2-methylphenol

Standard CAS: 16601-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16601-99-3
Multi CAS
No
Molecular Formula
C7H6Cl2O
Molecular Weight
177.020000
Exact Mass
175.979570
SMILES
CC1=C(C=CC(=C1O)Cl)Cl
InChI
InChI=1S/C7H6Cl2O/c1-4-5(8)2-3-6(9)7(4)10/h2-3,10H,1H3
InChIKey
ADMPUELFKXCHDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.86
TPSA
20.23

LogP / Solubility

WLOGP
3.01
MLOGP
2.64
XLogP3
3.2
Consensus LogP
2.95
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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